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Details of : Cuminaldehyde
Canonical Smiles : Cc(C)C1=Cc=C(C=C1)C=O
Inchi Key : Wtwbuqjhjguzcy-Uhfffaoysa-N
IUPAC : 4-Propan-2-Ylbenzaldehyde
Pubchem ID : 326
Smiles : CC(C)c1ccc(C=O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 148.09
Volume : 171.204
Density : 0.865
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 17.07
logS : -2.949
logP: 2.887
logD7.4 : 2.805
ABSORPTION
Caco-2 Permeability : -4.363
MDCK Permeability : 0.0000247968
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.004
F20% : 0.004
F30% : 0.006
DISTRIBUTION
PPB : 0.886448
VD : 1.177
BBB Penetration : 0.966
Fu : 0.1092
METABOLISM
CYP 1A2 inhibitor : 0.966
CYP 1A2 substrate : 0.52
CYP 2C19 inhibitor : 0.582
CYP 2C19 substrate : 0.513
CYP 2C9 inhibitor : 0.287
CYP 2C9 substrate : 0.621
CYP 2D6 inhibitor : 0.078
CYP 2D6 substrate : 0.304
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.416
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MEDICINAL CHEMISTRY
QED : 0.589
SAscore : 1.678
Fsp : 0.3
MCE-18 : 6
NPscore : -0.05
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.019
DILI : 0.094
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.041
Skin Sensitization : 0.153
Carcinogencity : 0.248
Eye Corrosion : 0.958
Eye Irritation : 0.994
Respiratory Toxicity : 0.961
Bioconcentration Factor : 0.597
IGC50 : 3.412
LC50FM : 4.133
LC50DM : 4.527
NR-AR : 0.006
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.004
NR-ER : 0.391
NR-ER-LBD : 0.031
NR-PPAR-gamma : 0.002
SR-ARE : 0.021
SR-ATAD5 : 0.005
SR-HSE : 0.013
SR-MMP : 0.012
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.727
t1/2 : 0.345
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